USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.00939 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.0041) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.058 11.479 -3.218 1.00 13.32 N ATOM 2 CA GLY A 1 0.307 10.289 -2.861 1.00 40.14 C ATOM 3 C GLY A 1 0.637 9.791 -1.468 1.00 33.14 C ATOM 4 O GLY A 1 1.794 9.818 -1.051 1.00 60.40 O ATOM 0 H1 GLY A 1 1.430 11.378 -4.184 1.00 13.32 H new ATOM 0 H2 GLY A 1 0.434 12.310 -3.173 1.00 13.32 H new ATOM 0 H3 GLY A 1 1.848 11.603 -2.554 1.00 13.32 H new ATOM 0 HA2 GLY A 1 -0.760 10.504 -2.923 1.00 40.14 H new ATOM 0 HA3 GLY A 1 0.516 9.501 -3.584 1.00 40.14 H new ATOM 10 N ASN A 2 -0.382 9.337 -0.746 1.00 52.23 N ATOM 11 CA ASN A 2 -0.194 8.832 0.608 1.00 24.54 C ATOM 12 C ASN A 2 -0.681 7.391 0.726 1.00 41.21 C ATOM 13 O ASN A 2 -1.191 6.980 1.768 1.00 44.25 O ATOM 14 CB ASN A 2 -0.937 9.717 1.612 1.00 44.13 C ATOM 15 CG ASN A 2 -0.880 11.186 1.241 1.00 34.34 C ATOM 16 OD1 ASN A 2 -1.798 11.718 0.616 1.00 13.54 O ATOM 17 ND2 ASN A 2 0.204 11.850 1.626 1.00 70.20 N ATOM 0 H ASN A 2 -1.347 9.309 -1.077 1.00 52.23 H new ATOM 0 HA ASN A 2 0.873 8.855 0.832 1.00 24.54 H new ATOM 0 HB2 ASN A 2 -1.978 9.400 1.671 1.00 44.13 H new ATOM 0 HB3 ASN A 2 -0.505 9.578 2.603 1.00 44.13 H new ATOM 0 HD21 ASN A 2 0.300 12.841 1.405 1.00 70.20 H new ATOM 0 HD22 ASN A 2 0.940 11.369 2.142 1.00 70.20 H new ATOM 24 N HIS A 3 -0.518 6.628 -0.351 1.00 63.03 N ATOM 25 CA HIS A 3 -0.941 5.233 -0.369 1.00 1.44 C ATOM 26 C HIS A 3 0.096 4.360 -1.071 1.00 63.32 C ATOM 27 O HIS A 3 -0.002 4.108 -2.272 1.00 43.32 O ATOM 28 CB HIS A 3 -2.295 5.094 -1.064 1.00 72.41 C ATOM 29 CG HIS A 3 -3.460 5.029 -0.116 1.00 64.33 C ATOM 30 ND1 HIS A 3 -4.479 5.967 -0.126 1.00 54.34 N ATOM 31 CD2 HIS A 3 -3.739 4.123 0.862 1.00 11.43 C ATOM 32 CE1 HIS A 3 -5.337 5.620 0.824 1.00 75.35 C ATOM 33 NE2 HIS A 3 -4.932 4.511 1.448 1.00 4.01 N ATOM 0 H HIS A 3 -0.096 6.953 -1.221 1.00 63.03 H new ATOM 0 HA HIS A 3 -1.037 4.897 0.663 1.00 1.44 H new ATOM 0 HB2 HIS A 3 -2.435 5.938 -1.739 1.00 72.41 H new ATOM 0 HB3 HIS A 3 -2.287 4.193 -1.678 1.00 72.41 H new ATOM 0 HD2 HIS A 3 -3.142 3.264 1.130 1.00 11.43 H new ATOM 0 HE1 HIS A 3 -6.241 6.161 1.061 1.00 75.35 H new ATOM 0 HE2 HIS A 3 -5.412 4.038 2.214 1.00 4.01 H new ATOM 41 N TRP A 4 1.088 3.905 -0.315 1.00 74.14 N ATOM 42 CA TRP A 4 2.144 3.062 -0.866 1.00 74.10 C ATOM 43 C TRP A 4 2.056 1.646 -0.309 1.00 64.41 C ATOM 44 O TRP A 4 2.074 0.672 -1.060 1.00 3.43 O ATOM 45 CB TRP A 4 3.516 3.662 -0.556 1.00 13.23 C ATOM 46 CG TRP A 4 4.621 3.071 -1.379 1.00 62.00 C ATOM 47 CD1 TRP A 4 5.236 3.641 -2.456 1.00 35.42 C ATOM 48 CD2 TRP A 4 5.242 1.793 -1.191 1.00 65.22 C ATOM 49 NE1 TRP A 4 6.200 2.796 -2.950 1.00 13.11 N ATOM 50 CE2 TRP A 4 6.224 1.657 -2.191 1.00 23.14 C ATOM 51 CE3 TRP A 4 5.063 0.754 -0.275 1.00 4.21 C ATOM 52 CZ2 TRP A 4 7.023 0.521 -2.298 1.00 52.23 C ATOM 53 CZ3 TRP A 4 5.856 -0.373 -0.382 1.00 53.02 C ATOM 54 CH2 TRP A 4 6.826 -0.482 -1.387 1.00 41.04 C ATOM 0 H TRP A 4 1.184 4.105 0.681 1.00 74.14 H new ATOM 0 HA TRP A 4 2.012 3.015 -1.947 1.00 74.10 H new ATOM 0 HB2 TRP A 4 3.481 4.738 -0.726 1.00 13.23 H new ATOM 0 HB3 TRP A 4 3.740 3.513 0.500 1.00 13.23 H new ATOM 0 HD1 TRP A 4 4.999 4.614 -2.861 1.00 35.42 H new ATOM 0 HE1 TRP A 4 6.800 2.986 -3.752 1.00 13.11 H new ATOM 0 HE3 TRP A 4 4.318 0.830 0.503 1.00 4.21 H new ATOM 0 HZ2 TRP A 4 7.771 0.434 -3.072 1.00 52.23 H new ATOM 0 HZ3 TRP A 4 5.726 -1.183 0.321 1.00 53.02 H new ATOM 0 HH2 TRP A 4 7.431 -1.375 -1.444 1.00 41.04 H new ATOM 65 N ALA A 5 1.960 1.540 1.012 1.00 4.35 N ATOM 66 CA ALA A 5 1.867 0.242 1.669 1.00 32.25 C ATOM 67 C ALA A 5 0.639 -0.527 1.195 1.00 0.45 C ATOM 68 O ALA A 5 0.612 -1.757 1.230 1.00 40.02 O ATOM 69 CB ALA A 5 1.831 0.416 3.181 1.00 70.41 C ATOM 0 H ALA A 5 1.945 2.337 1.648 1.00 4.35 H new ATOM 0 HA ALA A 5 2.751 -0.336 1.401 1.00 32.25 H new ATOM 0 HB1 ALA A 5 1.761 -0.562 3.658 1.00 70.41 H new ATOM 0 HB2 ALA A 5 2.741 0.917 3.511 1.00 70.41 H new ATOM 0 HB3 ALA A 5 0.965 1.017 3.458 1.00 70.41 H new ATOM 75 N VAL A 6 -0.377 0.206 0.752 1.00 54.44 N ATOM 76 CA VAL A 6 -1.610 -0.408 0.268 1.00 34.42 C ATOM 77 C VAL A 6 -1.329 -1.370 -0.879 1.00 43.24 C ATOM 78 O VAL A 6 -2.090 -2.309 -1.115 1.00 61.43 O ATOM 79 CB VAL A 6 -2.619 0.656 -0.199 1.00 62.11 C ATOM 80 CG1 VAL A 6 -2.019 1.512 -1.306 1.00 51.22 C ATOM 81 CG2 VAL A 6 -3.909 -0.002 -0.664 1.00 51.32 C ATOM 0 H VAL A 6 -0.372 1.225 0.718 1.00 54.44 H new ATOM 0 HA VAL A 6 -2.040 -0.961 1.103 1.00 34.42 H new ATOM 0 HB VAL A 6 -2.852 1.306 0.645 1.00 62.11 H new ATOM 0 HG11 VAL A 6 -2.747 2.259 -1.624 1.00 51.22 H new ATOM 0 HG12 VAL A 6 -1.124 2.012 -0.935 1.00 51.22 H new ATOM 0 HG13 VAL A 6 -1.756 0.879 -2.153 1.00 51.22 H new ATOM 0 HG21 VAL A 6 -4.611 0.765 -0.991 1.00 51.32 H new ATOM 0 HG22 VAL A 6 -3.695 -0.676 -1.494 1.00 51.32 H new ATOM 0 HG23 VAL A 6 -4.346 -0.567 0.159 1.00 51.32 H new ATOM 91 N GLY A 7 -0.236 -1.130 -1.594 1.00 1.35 N ATOM 92 CA GLY A 7 0.125 -1.984 -2.710 1.00 72.35 C ATOM 93 C GLY A 7 0.969 -3.169 -2.284 1.00 12.23 C ATOM 94 O GLY A 7 1.046 -4.173 -2.994 1.00 35.51 O ATOM 0 H GLY A 7 0.408 -0.358 -1.420 1.00 1.35 H new ATOM 0 HA2 GLY A 7 -0.782 -2.344 -3.196 1.00 72.35 H new ATOM 0 HA3 GLY A 7 0.672 -1.399 -3.449 1.00 72.35 H new ATOM 98 N HIS A 8 1.606 -3.054 -1.123 1.00 44.43 N ATOM 99 CA HIS A 8 2.448 -4.125 -0.604 1.00 32.05 C ATOM 100 C HIS A 8 1.602 -5.235 0.012 1.00 71.54 C ATOM 101 O HIS A 8 1.921 -6.417 -0.118 1.00 5.15 O ATOM 102 CB HIS A 8 3.424 -3.575 0.440 1.00 74.55 C ATOM 103 CG HIS A 8 4.213 -4.644 1.143 1.00 21.10 C ATOM 104 ND1 HIS A 8 5.137 -5.440 0.486 1.00 11.01 N ATOM 105 CD2 HIS A 8 4.193 -5.026 2.451 1.00 21.11 C ATOM 106 CE1 HIS A 8 5.647 -6.268 1.385 1.00 33.10 C ATOM 107 NE2 HIS A 8 5.107 -6.055 2.588 1.00 32.10 N ATOM 0 H HIS A 8 1.555 -2.230 -0.524 1.00 44.43 H new ATOM 0 HA HIS A 8 3.013 -4.543 -1.437 1.00 32.05 H new ATOM 0 HB2 HIS A 8 4.114 -2.886 -0.047 1.00 74.55 H new ATOM 0 HB3 HIS A 8 2.867 -3.000 1.179 1.00 74.55 H new ATOM 0 HD2 HIS A 8 3.579 -4.605 3.233 1.00 21.11 H new ATOM 0 HE1 HIS A 8 6.398 -7.015 1.174 1.00 33.10 H new ATOM 0 HE2 HIS A 8 5.328 -6.558 3.448 1.00 32.10 H new ATOM 115 N LEU A 9 0.522 -4.846 0.679 1.00 25.45 N ATOM 116 CA LEU A 9 -0.371 -5.808 1.316 1.00 41.24 C ATOM 117 C LEU A 9 -1.368 -6.376 0.309 1.00 35.52 C ATOM 118 O LEU A 9 -1.454 -7.589 0.125 1.00 62.24 O ATOM 119 CB LEU A 9 -1.121 -5.148 2.475 1.00 43.23 C ATOM 120 CG LEU A 9 -0.289 -4.244 3.385 1.00 1.41 C ATOM 121 CD1 LEU A 9 -1.193 -3.395 4.266 1.00 43.31 C ATOM 122 CD2 LEU A 9 0.662 -5.074 4.235 1.00 31.30 C ATOM 0 H LEU A 9 0.243 -3.872 0.793 1.00 25.45 H new ATOM 0 HA LEU A 9 0.235 -6.628 1.702 1.00 41.24 H new ATOM 0 HB2 LEU A 9 -1.941 -4.559 2.063 1.00 43.23 H new ATOM 0 HB3 LEU A 9 -1.568 -5.932 3.086 1.00 43.23 H new ATOM 0 HG LEU A 9 0.303 -3.577 2.759 1.00 1.41 H new ATOM 0 HD11 LEU A 9 -0.583 -2.758 4.907 1.00 43.31 H new ATOM 0 HD12 LEU A 9 -1.832 -2.773 3.639 1.00 43.31 H new ATOM 0 HD13 LEU A 9 -1.813 -4.044 4.884 1.00 43.31 H new ATOM 0 HD21 LEU A 9 1.246 -4.414 4.877 1.00 31.30 H new ATOM 0 HD22 LEU A 9 0.089 -5.766 4.852 1.00 31.30 H new ATOM 0 HD23 LEU A 9 1.333 -5.637 3.586 1.00 31.30 H new ATOM 134 N MET A 10 -2.113 -5.488 -0.342 1.00 45.12 N ATOM 135 CA MET A 10 -3.100 -5.902 -1.333 1.00 72.34 C ATOM 136 C MET A 10 -2.425 -6.578 -2.522 1.00 42.11 C ATOM 137 O MET A 10 -1.271 -6.289 -2.841 1.00 53.01 O ATOM 138 CB MET A 10 -3.911 -4.695 -1.810 1.00 72.13 C ATOM 139 CG MET A 10 -4.625 -3.960 -0.688 1.00 2.34 C ATOM 140 SD MET A 10 -6.276 -4.612 -0.371 1.00 14.43 S ATOM 141 CE MET A 10 -6.949 -3.332 0.685 1.00 23.44 C ATOM 0 H MET A 10 -2.052 -4.480 -0.202 1.00 45.12 H new ATOM 0 HA MET A 10 -3.772 -6.620 -0.863 1.00 72.34 H new ATOM 0 HB2 MET A 10 -3.246 -4.000 -2.322 1.00 72.13 H new ATOM 0 HB3 MET A 10 -4.648 -5.029 -2.541 1.00 72.13 H new ATOM 0 HG2 MET A 10 -4.030 -4.029 0.223 1.00 2.34 H new ATOM 0 HG3 MET A 10 -4.699 -2.902 -0.941 1.00 2.34 H new ATOM 0 HE1 MET A 10 -7.969 -3.592 0.967 1.00 23.44 H new ATOM 0 HE2 MET A 10 -6.337 -3.241 1.582 1.00 23.44 H new ATOM 0 HE3 MET A 10 -6.951 -2.382 0.150 1.00 23.44 H new TER 151 MET A 10